3-[(2S)-3-[4-[2-(diaminomethylideneamino)ethyl]piperidin-1-yl]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide

C28H35N7O3S — CID 6852210

IUPAC3-[(2S)-3-[4-[2-(diaminomethylideneamino)ethyl]piperidin-1-yl]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC(CCN=C(N)N)CC2)c1
InChIInChI=1S/C28H35N7O3S/c29-26(30)23-7-3-4-20(16-23)17-25(27(36)35-14-11-19(12-15-35)10-13-33-28(31)32)34-39(37,38)24-9-8-21-5-1-2-6-22(21)18-24/h1-9,16,18-19,25,34H,10-15,17H2,(H3,29,30)(H4,31,32,33)/t25-/m0/s1
InChIKeyBKOKSJAQZJNVPN-VWLOTQADSA-N
MW549.70 g/mol
LogP1.92
Rot. Bonds10

About 3-[(2S)-3-[4-[2-(diaminomethylideneamino)ethyl]piperidin-1-yl]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide

3-[(2S)-3-[4-[2-(diaminomethylideneamino)ethyl]piperidin-1-yl]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide (PubChem CID 6852210) has the molecular formula C28H35N7O3S and a molecular weight of 549.70 g/mol. Its IUPAC name is 3-[(2S)-3-[4-[2-(diaminomethylideneamino)ethyl]piperidin-1-yl]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[(2S)-3-[4-[2-(diaminomethylideneamino)ethyl]piperidin-1-yl]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide
PubChem CID6852210
Molecular FormulaC28H35N7O3S
Molecular Weight549.70 g/mol
Exact Mass549.25
IUPAC Name3-[(2S)-3-[4-[2-(diaminomethylideneamino)ethyl]piperidin-1-yl]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC(CCN=C(N)N)CC2)c1
InChIInChI=1S/C28H35N7O3S/c29-26(30)23-7-3-4-20(16-23)17-25(27(36)35-14-11-19(12-15-35)10-13-33-28(31)32)34-39(37,38)24-9-8-21-5-1-2-6-22(21)18-24/h1-9,16,18-19,25,34H,10-15,17H2,(H3,29,30)(H4,31,32,33)/t25-/m0/s1
InChIKeyBKOKSJAQZJNVPN-VWLOTQADSA-N
XLogP1.92
TPSA180.75 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.70
LogP ≤ 51.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3-[(2S)-3-[4-[2-(diaminomethylideneamino)ethyl]piperidin-1-yl]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[n-(Naphthalen-2-Ylsulfonyl)glycyl-4-Carbamimidoyl-D-Phenylalanyl]piperidine
CID 445157
LB-30057 free base
CID 9913629
N-Alpha-(2-Naphthylsulfonyl)-N(3-Amidino-L-Phenylalaninyl)-4-Acetyl-Piperazine
CID 178051
N-Alpha-(2-Naphthylsulfonyl)-N-(3-Amidino-L-Phenylalaninyl)-D-Pipecolinic Acid
CID 446604
N-Alpha-(2-Naphthylsulfonyl)-N(3-Amidino-L-Phenylalaninyl)Isopipecolinic Acid Methyl Ester
CID 446605
(2,4,6-Triisopropyl-Phenylsulfonyl-L-(3-Amidino-Phenylalanine))-Piperazine-N'-Beta-Alanine
CID 5289531
SR 120819A
CID 5312150
N(alpha)-(2-Naphthylsulfonylglycyl)-4-amidinophenylalanine piperidide
CID 4406
1-tert-butyl-3-[1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[3-(3-carbamimidoylphenyl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]urea
CID 155804460
N-alpha-(2-Naphthylsulfonyl)-3-amidino-L-phenylalanine piperazide
CID 446606
3-[(S)-3-(Naphthalene-2-sulfonylamino)-2-oxo-pyrrolidin-1-ylmethyl]-benzamidine
CID 10574241
3-[(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-(naphthalene-2-sulfonamido)-3-oxopropyl]benzene-1-carboximidamide
CID 11577055

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-3-[4-[2-(diaminomethylideneamino)ethyl]piperidin-1-yl]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide?
The IUPAC name of 3-[(2S)-3-[4-[2-(diaminomethylideneamino)ethyl]piperidin-1-yl]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide (CID 6852210) is 3-[(2S)-3-[4-[2-(diaminomethylideneamino)ethyl]piperidin-1-yl]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide.
What is the SMILES notation for 3-[(2S)-3-[4-[2-(diaminomethylideneamino)ethyl]piperidin-1-yl]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide?
The canonical SMILES for 3-[(2S)-3-[4-[2-(diaminomethylideneamino)ethyl]piperidin-1-yl]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC(CCN=C(N)N)CC2)c1.
What is the InChIKey of 3-[(2S)-3-[4-[2-(diaminomethylideneamino)ethyl]piperidin-1-yl]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide?
The InChIKey is BKOKSJAQZJNVPN-VWLOTQADSA-N. The full InChI is InChI=1S/C28H35N7O3S/c29-26(30)23-7-3-4-20(16-23)17-25(27(36)35-14-11-19(12-15-35)10-13-33-28(31)32)34-39(37,38)24-9-8-21-5-1-2-6-22(21)18-24/h1-9,16,18-19,25,34H,10-15,17H2,(H3,29,30)(H4,31,32,33)/t25-/m0/s1.
What are the key properties of 3-[(2S)-3-[4-[2-(diaminomethylideneamino)ethyl]piperidin-1-yl]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide?
3-[(2S)-3-[4-[2-(diaminomethylideneamino)ethyl]piperidin-1-yl]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide has a molecular weight of 549.70 g/mol, XLogP of 1.92, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-3-[4-[2-(diaminomethylideneamino)ethyl]piperidin-1-yl]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide is sourced from PubChem (CID 6852210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).